(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C23H20Cl2N2O — CID 51064390

IUPAC(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C23H20Cl2N2O/c1-23(2,3)22(28)16(12-26)10-17-14-27(21-7-5-4-6-19(17)21)13-15-8-9-18(24)11-20(15)25/h4-11,14H,13H2,1-3H3/b16-10-
InChIKeyNNUNXOPWXYSWQF-YBEGLDIGSA-N
MW411.33 g/mol
LogP6.52
Rot. Bonds4

About (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 51064390) has the molecular formula C23H20Cl2N2O and a molecular weight of 411.33 g/mol. Its IUPAC name is (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID51064390
Molecular FormulaC23H20Cl2N2O
Molecular Weight411.33 g/mol
Exact Mass410.10
IUPAC Name(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C23H20Cl2N2O/c1-23(2,3)22(28)16(12-26)10-17-14-27(21-7-5-4-6-19(17)21)13-15-8-9-18(24)11-20(15)25/h4-11,14H,13H2,1-3H3/b16-10-
InChIKeyNNUNXOPWXYSWQF-YBEGLDIGSA-N
XLogP6.52
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
CID 2982472
(E)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 17268641
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 124646628
2-(2-chlorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4038734
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126339698
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 51064390) is (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is NNUNXOPWXYSWQF-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H20Cl2N2O/c1-23(2,3)22(28)16(12-26)10-17-14-27(21-7-5-4-6-19(17)21)13-15-8-9-18(24)11-20(15)25/h4-11,14H,13H2,1-3H3/b16-10-.
What are the key properties of (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 411.33 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 51064390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).